4,4'-(Perfluoropropane-2,2-diyl)diphthalic acid

Introduction

CAS No. :	3016-76-0	MDL No. :	MFCD01321414
Formula :	C19H10F6O8	Boiling Point :	No data available
Linear Structure Formula :	(CF3)2C(C6H3(COOH)2)2	InChI Key :	APXJLYIVOFARRM-UHFFFAOYSA-N
M.W :	480.27	Pubchem ID :	76394
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.16
Num. rotatable bonds :	8
Num. H-bond acceptors :	14.0
Num. H-bond donors :	4.0
Molar Refractivity :	93.61
TPSA :	149.2 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.69
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	6.41
Log Po/w (MLOGP) :	3.35
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	3.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.07
Solubility :	0.00412 mg/ml ; 0.00000859 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.81
Solubility :	0.0000736 mg/ml ; 0.000000153 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0404 mg/ml ; 0.0000841 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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